cyclo[Gly-Gly-Tyr-Pro-Leu-xiIle-Leu]
PubChem CID: 20056235
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| Compound Synonyms | SCHEMBL1773188 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | YOFPLKQHLAVSOC-MSOIUIQYSA-N |
| Fcsp3 | 0.6388888888888888 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Compound Name | cyclo[Gly-Gly-Tyr-Pro-Leu-xiIle-Leu] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 713.411 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 713.411 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 713.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,12S,15S,18S,21S)-15-butan-2-yl-3-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.670996223529412 |
| Inchi | InChI=1S/C36H55N7O8/c1-7-22(6)31-35(50)41-25(15-20(2)3)32(47)38-18-29(45)37-19-30(46)39-27(17-23-10-12-24(44)13-11-23)36(51)43-14-8-9-28(43)34(49)40-26(16-21(4)5)33(48)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,45)(H,38,47)(H,39,46)(H,40,49)(H,41,50)(H,42,48)/t22?,25-,26-,27-,28-,31-/m0/s1 |
| Smiles | CCC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C |
| Xlogp | 2.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H55N7O8 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients